USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 207 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 THR OG1 : rot -76:sc= 1.2 USER MOD Set 1.2: A 14 ASN :FLIP amide:sc= 0 F(o=0.13,f=1.2) USER MOD Single : A 1 LEU N :NH3+ -172:sc=-0.00574 (180deg=-0.0937) USER MOD Single : A 5 HIS : no HD1:sc= 0 X(o=0,f=-0.017) USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 LYS NZ :NH3+ 166:sc=-0.00835 (180deg=-0.157) USER MOD Single : A 19 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0395) USER MOD Single : A 22 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N LEU A 1 -10.941 8.932 -0.959 1.00 0.00 N ATOM 2 CA LEU A 1 -10.460 8.002 0.086 1.00 0.00 C ATOM 3 C LEU A 1 -11.622 7.188 0.635 1.00 0.00 C ATOM 4 O LEU A 1 -12.589 7.746 1.156 1.00 0.00 O ATOM 5 CB LEU A 1 -9.797 8.778 1.222 1.00 0.00 C ATOM 6 CG LEU A 1 -8.605 9.645 0.817 1.00 0.00 C ATOM 7 CD1 LEU A 1 -8.049 10.356 2.032 1.00 0.00 C ATOM 8 CD2 LEU A 1 -7.524 8.808 0.146 1.00 0.00 C ATOM 0 H1 LEU A 1 -10.127 9.385 -1.422 1.00 0.00 H new ATOM 0 H2 LEU A 1 -11.492 8.405 -1.666 1.00 0.00 H new ATOM 0 H3 LEU A 1 -11.542 9.661 -0.525 1.00 0.00 H new ATOM 0 HA LEU A 1 -9.727 7.329 -0.360 1.00 0.00 H new ATOM 0 HB2 LEU A 1 -10.547 9.417 1.689 1.00 0.00 H new ATOM 0 HB3 LEU A 1 -9.467 8.068 1.980 1.00 0.00 H new ATOM 0 HG LEU A 1 -8.947 10.388 0.097 1.00 0.00 H new ATOM 0 HD11 LEU A 1 -7.200 10.972 1.736 1.00 0.00 H new ATOM 0 HD12 LEU A 1 -8.822 10.989 2.469 1.00 0.00 H new ATOM 0 HD13 LEU A 1 -7.724 9.620 2.767 1.00 0.00 H new ATOM 0 HD21 LEU A 1 -6.688 9.449 -0.132 1.00 0.00 H new ATOM 0 HD22 LEU A 1 -7.178 8.039 0.837 1.00 0.00 H new ATOM 0 HD23 LEU A 1 -7.932 8.336 -0.748 1.00 0.00 H new ATOM 22 N ARG A 2 -11.526 5.873 0.527 1.00 0.00 N ATOM 23 CA ARG A 2 -12.603 4.994 0.959 1.00 0.00 C ATOM 24 C ARG A 2 -12.019 3.681 1.459 1.00 0.00 C ATOM 25 O ARG A 2 -10.833 3.438 1.288 1.00 0.00 O ATOM 26 CB ARG A 2 -13.575 4.755 -0.198 1.00 0.00 C ATOM 27 CG ARG A 2 -14.948 4.266 0.235 1.00 0.00 C ATOM 28 CD ARG A 2 -16.018 4.624 -0.786 1.00 0.00 C ATOM 29 NE ARG A 2 -15.702 4.138 -2.130 1.00 0.00 N ATOM 30 CZ ARG A 2 -16.288 4.592 -3.238 1.00 0.00 C ATOM 31 NH1 ARG A 2 -17.219 5.537 -3.162 1.00 0.00 N ATOM 32 NH2 ARG A 2 -15.945 4.100 -4.422 1.00 0.00 N ATOM 0 H ARG A 2 -10.714 5.390 0.144 1.00 0.00 H new ATOM 0 HA ARG A 2 -13.153 5.462 1.775 1.00 0.00 H new ATOM 0 HB2 ARG A 2 -13.692 5.683 -0.758 1.00 0.00 H new ATOM 0 HB3 ARG A 2 -13.139 4.024 -0.879 1.00 0.00 H new ATOM 0 HG2 ARG A 2 -14.923 3.185 0.373 1.00 0.00 H new ATOM 0 HG3 ARG A 2 -15.204 4.705 1.200 1.00 0.00 H new ATOM 0 HD2 ARG A 2 -16.973 4.205 -0.468 1.00 0.00 H new ATOM 0 HD3 ARG A 2 -16.139 5.707 -0.815 1.00 0.00 H new ATOM 0 HE ARG A 2 -14.993 3.411 -2.224 1.00 0.00 H new ATOM 0 HH11 ARG A 2 -17.487 5.917 -2.254 1.00 0.00 H new ATOM 0 HH12 ARG A 2 -17.666 5.882 -4.011 1.00 0.00 H new ATOM 0 HH21 ARG A 2 -15.232 3.373 -4.485 1.00 0.00 H new ATOM 0 HH22 ARG A 2 -16.394 4.449 -5.269 1.00 0.00 H new ATOM 46 N LEU A 3 -12.855 2.840 2.057 1.00 0.00 N ATOM 47 CA LEU A 3 -12.401 1.608 2.699 1.00 0.00 C ATOM 48 C LEU A 3 -11.541 0.750 1.780 1.00 0.00 C ATOM 49 O LEU A 3 -10.399 0.430 2.109 1.00 0.00 O ATOM 50 CB LEU A 3 -13.592 0.795 3.160 1.00 0.00 C ATOM 51 CG LEU A 3 -13.494 0.202 4.569 1.00 0.00 C ATOM 52 CD1 LEU A 3 -14.776 -0.535 4.917 1.00 0.00 C ATOM 53 CD2 LEU A 3 -12.299 -0.733 4.682 1.00 0.00 C ATOM 0 H LEU A 3 -13.862 2.990 2.112 1.00 0.00 H new ATOM 0 HA LEU A 3 -11.787 1.905 3.549 1.00 0.00 H new ATOM 0 HB2 LEU A 3 -14.479 1.428 3.114 1.00 0.00 H new ATOM 0 HB3 LEU A 3 -13.746 -0.021 2.454 1.00 0.00 H new ATOM 0 HG LEU A 3 -13.353 1.019 5.276 1.00 0.00 H new ATOM 0 HD11 LEU A 3 -14.695 -0.952 5.921 1.00 0.00 H new ATOM 0 HD12 LEU A 3 -15.616 0.158 4.879 1.00 0.00 H new ATOM 0 HD13 LEU A 3 -14.938 -1.341 4.201 1.00 0.00 H new ATOM 0 HD21 LEU A 3 -12.251 -1.141 5.691 1.00 0.00 H new ATOM 0 HD22 LEU A 3 -12.405 -1.548 3.966 1.00 0.00 H new ATOM 0 HD23 LEU A 3 -11.384 -0.181 4.470 1.00 0.00 H new ATOM 65 N ILE A 4 -12.095 0.371 0.641 1.00 0.00 N ATOM 66 CA ILE A 4 -11.391 -0.483 -0.310 1.00 0.00 C ATOM 67 C ILE A 4 -10.071 0.148 -0.745 1.00 0.00 C ATOM 68 O ILE A 4 -9.069 -0.539 -0.950 1.00 0.00 O ATOM 69 CB ILE A 4 -12.263 -0.775 -1.544 1.00 0.00 C ATOM 70 CG1 ILE A 4 -13.512 -1.555 -1.132 1.00 0.00 C ATOM 71 CG2 ILE A 4 -11.482 -1.540 -2.598 1.00 0.00 C ATOM 72 CD1 ILE A 4 -13.218 -2.872 -0.446 1.00 0.00 C ATOM 0 H ILE A 4 -13.034 0.641 0.348 1.00 0.00 H new ATOM 0 HA ILE A 4 -11.177 -1.424 0.196 1.00 0.00 H new ATOM 0 HB ILE A 4 -12.568 0.177 -1.980 1.00 0.00 H new ATOM 0 HG12 ILE A 4 -14.111 -0.935 -0.465 1.00 0.00 H new ATOM 0 HG13 ILE A 4 -14.117 -1.746 -2.018 1.00 0.00 H new ATOM 0 HG21 ILE A 4 -12.123 -1.732 -3.458 1.00 0.00 H new ATOM 0 HG22 ILE A 4 -10.621 -0.950 -2.912 1.00 0.00 H new ATOM 0 HG23 ILE A 4 -11.140 -2.488 -2.181 1.00 0.00 H new ATOM 0 HD11 ILE A 4 -14.155 -3.364 -0.186 1.00 0.00 H new ATOM 0 HD12 ILE A 4 -12.647 -3.513 -1.118 1.00 0.00 H new ATOM 0 HD13 ILE A 4 -12.640 -2.689 0.460 1.00 0.00 H new ATOM 84 N HIS A 5 -10.067 1.466 -0.852 1.00 0.00 N ATOM 85 CA HIS A 5 -8.867 2.187 -1.239 1.00 0.00 C ATOM 86 C HIS A 5 -7.913 2.316 -0.061 1.00 0.00 C ATOM 87 O HIS A 5 -6.704 2.457 -0.246 1.00 0.00 O ATOM 88 CB HIS A 5 -9.218 3.569 -1.793 1.00 0.00 C ATOM 89 CG HIS A 5 -9.766 3.535 -3.182 1.00 0.00 C ATOM 90 ND1 HIS A 5 -9.156 4.166 -4.240 1.00 0.00 N ATOM 91 CD2 HIS A 5 -10.878 2.951 -3.687 1.00 0.00 C ATOM 92 CE1 HIS A 5 -9.864 3.974 -5.331 1.00 0.00 C ATOM 93 NE2 HIS A 5 -10.916 3.240 -5.027 1.00 0.00 N ATOM 0 H HIS A 5 -10.880 2.057 -0.677 1.00 0.00 H new ATOM 0 HA HIS A 5 -8.371 1.617 -2.025 1.00 0.00 H new ATOM 0 HB2 HIS A 5 -9.948 4.040 -1.135 1.00 0.00 H new ATOM 0 HB3 HIS A 5 -8.325 4.194 -1.779 1.00 0.00 H new ATOM 0 HD2 HIS A 5 -11.601 2.366 -3.137 1.00 0.00 H new ATOM 0 HE1 HIS A 5 -9.624 4.354 -6.313 1.00 0.00 H new ATOM 0 HE2 HIS A 5 -11.639 2.937 -5.680 1.00 0.00 H new ATOM 102 N ALA A 6 -8.458 2.234 1.148 1.00 0.00 N ATOM 103 CA ALA A 6 -7.659 2.358 2.356 1.00 0.00 C ATOM 104 C ALA A 6 -6.851 1.094 2.591 1.00 0.00 C ATOM 105 O ALA A 6 -5.689 1.153 2.993 1.00 0.00 O ATOM 106 CB ALA A 6 -8.544 2.657 3.554 1.00 0.00 C ATOM 0 H ALA A 6 -9.453 2.082 1.315 1.00 0.00 H new ATOM 0 HA ALA A 6 -6.967 3.190 2.226 1.00 0.00 H new ATOM 0 HB1 ALA A 6 -7.928 2.746 4.449 1.00 0.00 H new ATOM 0 HB2 ALA A 6 -9.079 3.592 3.387 1.00 0.00 H new ATOM 0 HB3 ALA A 6 -9.262 1.848 3.687 1.00 0.00 H new ATOM 112 N VAL A 7 -7.471 -0.051 2.339 1.00 0.00 N ATOM 113 CA VAL A 7 -6.789 -1.327 2.472 1.00 0.00 C ATOM 114 C VAL A 7 -5.836 -1.559 1.299 1.00 0.00 C ATOM 115 O VAL A 7 -4.725 -2.052 1.488 1.00 0.00 O ATOM 116 CB VAL A 7 -7.785 -2.504 2.612 1.00 0.00 C ATOM 117 CG1 VAL A 7 -8.866 -2.435 1.551 1.00 0.00 C ATOM 118 CG2 VAL A 7 -7.059 -3.839 2.543 1.00 0.00 C ATOM 0 H VAL A 7 -8.444 -0.120 2.042 1.00 0.00 H new ATOM 0 HA VAL A 7 -6.204 -1.287 3.391 1.00 0.00 H new ATOM 0 HB VAL A 7 -8.262 -2.420 3.589 1.00 0.00 H new ATOM 0 HG11 VAL A 7 -9.551 -3.274 1.674 1.00 0.00 H new ATOM 0 HG12 VAL A 7 -9.416 -1.500 1.653 1.00 0.00 H new ATOM 0 HG13 VAL A 7 -8.409 -2.482 0.562 1.00 0.00 H new ATOM 0 HG21 VAL A 7 -7.780 -4.651 2.644 1.00 0.00 H new ATOM 0 HG22 VAL A 7 -6.547 -3.925 1.585 1.00 0.00 H new ATOM 0 HG23 VAL A 7 -6.330 -3.899 3.351 1.00 0.00 H new ATOM 128 N ARG A 8 -6.256 -1.181 0.093 1.00 0.00 N ATOM 129 CA ARG A 8 -5.386 -1.283 -1.068 1.00 0.00 C ATOM 130 C ARG A 8 -4.173 -0.378 -0.917 1.00 0.00 C ATOM 131 O ARG A 8 -3.035 -0.839 -1.002 1.00 0.00 O ATOM 132 CB ARG A 8 -6.143 -0.953 -2.355 1.00 0.00 C ATOM 133 CG ARG A 8 -6.523 -2.186 -3.155 1.00 0.00 C ATOM 134 CD ARG A 8 -7.579 -3.025 -2.454 1.00 0.00 C ATOM 135 NE ARG A 8 -7.694 -4.358 -3.049 1.00 0.00 N ATOM 136 CZ ARG A 8 -8.779 -4.820 -3.669 1.00 0.00 C ATOM 137 NH1 ARG A 8 -9.847 -4.050 -3.822 1.00 0.00 N ATOM 138 NH2 ARG A 8 -8.788 -6.056 -4.147 1.00 0.00 N ATOM 0 H ARG A 8 -7.184 -0.806 -0.101 1.00 0.00 H new ATOM 0 HA ARG A 8 -5.040 -2.314 -1.133 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.046 -0.396 -2.106 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -5.527 -0.301 -2.974 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -6.895 -1.881 -4.133 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -5.634 -2.793 -3.326 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.327 -3.118 -1.398 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.542 -2.518 -2.509 1.00 0.00 H new ATOM 0 HE ARG A 8 -6.886 -4.977 -2.984 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -9.843 -3.095 -3.464 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -10.673 -4.412 -4.298 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -7.966 -6.650 -4.040 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -9.617 -6.413 -4.622 1.00 0.00 H new ATOM 152 N GLY A 9 -4.420 0.900 -0.657 1.00 0.00 N ATOM 153 CA GLY A 9 -3.336 1.848 -0.468 1.00 0.00 C ATOM 154 C GLY A 9 -2.413 1.437 0.662 1.00 0.00 C ATOM 155 O GLY A 9 -1.221 1.748 0.655 1.00 0.00 O ATOM 0 H GLY A 9 -5.355 1.299 -0.573 1.00 0.00 H new ATOM 0 HA2 GLY A 9 -2.763 1.933 -1.391 1.00 0.00 H new ATOM 0 HA3 GLY A 9 -3.749 2.834 -0.258 1.00 0.00 H new ATOM 159 N TYR A 10 -2.978 0.725 1.629 1.00 0.00 N ATOM 160 CA TYR A 10 -2.224 0.190 2.751 1.00 0.00 C ATOM 161 C TYR A 10 -1.094 -0.719 2.275 1.00 0.00 C ATOM 162 O TYR A 10 0.076 -0.420 2.498 1.00 0.00 O ATOM 163 CB TYR A 10 -3.179 -0.554 3.694 1.00 0.00 C ATOM 164 CG TYR A 10 -2.526 -1.553 4.625 1.00 0.00 C ATOM 165 CD1 TYR A 10 -2.897 -2.891 4.586 1.00 0.00 C ATOM 166 CD2 TYR A 10 -1.556 -1.166 5.541 1.00 0.00 C ATOM 167 CE1 TYR A 10 -2.322 -3.815 5.435 1.00 0.00 C ATOM 168 CE2 TYR A 10 -0.974 -2.086 6.391 1.00 0.00 C ATOM 169 CZ TYR A 10 -1.362 -3.408 6.335 1.00 0.00 C ATOM 170 OH TYR A 10 -0.785 -4.328 7.182 1.00 0.00 O ATOM 0 H TYR A 10 -3.973 0.503 1.656 1.00 0.00 H new ATOM 0 HA TYR A 10 -1.761 1.014 3.294 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.714 0.181 4.295 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -3.923 -1.076 3.092 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -3.648 -3.214 3.880 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.253 -0.131 5.589 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.623 -4.851 5.394 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -0.219 -1.772 7.096 1.00 0.00 H new ATOM 0 HH TYR A 10 -0.127 -3.879 7.753 1.00 0.00 H new ATOM 180 N TRP A 11 -1.427 -1.808 1.591 1.00 0.00 N ATOM 181 CA TRP A 11 -0.400 -2.764 1.191 1.00 0.00 C ATOM 182 C TRP A 11 0.454 -2.214 0.052 1.00 0.00 C ATOM 183 O TRP A 11 1.627 -2.560 -0.074 1.00 0.00 O ATOM 184 CB TRP A 11 -1.003 -4.132 0.832 1.00 0.00 C ATOM 185 CG TRP A 11 -1.922 -4.153 -0.352 1.00 0.00 C ATOM 186 CD1 TRP A 11 -3.277 -3.997 -0.337 1.00 0.00 C ATOM 187 CD2 TRP A 11 -1.563 -4.390 -1.719 1.00 0.00 C ATOM 188 NE1 TRP A 11 -3.779 -4.110 -1.609 1.00 0.00 N ATOM 189 CE2 TRP A 11 -2.749 -4.350 -2.474 1.00 0.00 C ATOM 190 CE3 TRP A 11 -0.354 -4.626 -2.376 1.00 0.00 C ATOM 191 CZ2 TRP A 11 -2.762 -4.537 -3.852 1.00 0.00 C ATOM 192 CZ3 TRP A 11 -0.369 -4.813 -3.745 1.00 0.00 C ATOM 193 CH2 TRP A 11 -1.566 -4.767 -4.470 1.00 0.00 C ATOM 0 H TRP A 11 -2.377 -2.048 1.307 1.00 0.00 H new ATOM 0 HA TRP A 11 0.253 -2.917 2.050 1.00 0.00 H new ATOM 0 HB2 TRP A 11 -0.186 -4.830 0.646 1.00 0.00 H new ATOM 0 HB3 TRP A 11 -1.550 -4.505 1.698 1.00 0.00 H new ATOM 0 HD1 TRP A 11 -3.869 -3.812 0.547 1.00 0.00 H new ATOM 0 HE1 TRP A 11 -4.762 -4.028 -1.867 1.00 0.00 H new ATOM 0 HE3 TRP A 11 0.574 -4.662 -1.825 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 -3.684 -4.502 -4.413 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 0.559 -4.998 -4.265 1.00 0.00 H new ATOM 0 HH2 TRP A 11 -1.543 -4.916 -5.539 1.00 0.00 H new ATOM 204 N LEU A 12 -0.125 -1.329 -0.747 1.00 0.00 N ATOM 205 CA LEU A 12 0.592 -0.708 -1.852 1.00 0.00 C ATOM 206 C LEU A 12 1.721 0.191 -1.356 1.00 0.00 C ATOM 207 O LEU A 12 2.750 0.318 -2.014 1.00 0.00 O ATOM 208 CB LEU A 12 -0.378 0.091 -2.716 1.00 0.00 C ATOM 209 CG LEU A 12 -1.356 -0.758 -3.525 1.00 0.00 C ATOM 210 CD1 LEU A 12 -2.466 0.104 -4.101 1.00 0.00 C ATOM 211 CD2 LEU A 12 -0.623 -1.476 -4.644 1.00 0.00 C ATOM 0 H LEU A 12 -1.093 -1.024 -0.650 1.00 0.00 H new ATOM 0 HA LEU A 12 1.041 -1.501 -2.450 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -0.946 0.764 -2.074 1.00 0.00 H new ATOM 0 HB3 LEU A 12 0.196 0.714 -3.402 1.00 0.00 H new ATOM 0 HG LEU A 12 -1.802 -1.497 -2.859 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -3.152 -0.521 -4.674 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.009 0.589 -3.289 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -2.035 0.863 -4.754 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -1.330 -2.078 -5.214 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -0.157 -0.743 -5.303 1.00 0.00 H new ATOM 0 HD23 LEU A 12 0.145 -2.123 -4.220 1.00 0.00 H new ATOM 223 N THR A 13 1.534 0.806 -0.196 1.00 0.00 N ATOM 224 CA THR A 13 2.561 1.665 0.385 1.00 0.00 C ATOM 225 C THR A 13 3.509 0.863 1.271 1.00 0.00 C ATOM 226 O THR A 13 4.547 1.355 1.707 1.00 0.00 O ATOM 227 CB THR A 13 1.942 2.812 1.204 1.00 0.00 C ATOM 228 OG1 THR A 13 0.963 2.295 2.112 1.00 0.00 O ATOM 229 CG2 THR A 13 1.301 3.842 0.293 1.00 0.00 C ATOM 0 H THR A 13 0.683 0.727 0.361 1.00 0.00 H new ATOM 0 HA THR A 13 3.123 2.094 -0.445 1.00 0.00 H new ATOM 0 HB THR A 13 2.739 3.296 1.768 1.00 0.00 H new ATOM 0 HG1 THR A 13 0.142 2.081 1.621 1.00 0.00 H new ATOM 0 HG21 THR A 13 0.871 4.642 0.895 1.00 0.00 H new ATOM 0 HG22 THR A 13 2.056 4.256 -0.375 1.00 0.00 H new ATOM 0 HG23 THR A 13 0.516 3.368 -0.296 1.00 0.00 H new ATOM 237 N ASN A 14 3.147 -0.382 1.525 1.00 0.00 N ATOM 238 CA ASN A 14 3.939 -1.251 2.387 1.00 0.00 C ATOM 239 C ASN A 14 4.950 -2.056 1.580 1.00 0.00 C ATOM 240 O ASN A 14 5.988 -2.467 2.099 1.00 0.00 O ATOM 241 CB ASN A 14 3.022 -2.185 3.161 1.00 0.00 C ATOM 242 CG ASN A 14 2.445 -1.548 4.417 1.00 0.00 C ATOM 243 OD1 ASN A 14 2.223 -0.242 4.391 1.00 0.00 O flip ATOM 244 ND2 ASN A 14 2.196 -2.234 5.409 1.00 0.00 N flip ATOM 0 H ASN A 14 2.306 -0.818 1.146 1.00 0.00 H new ATOM 0 HA ASN A 14 4.492 -0.625 3.088 1.00 0.00 H new ATOM 0 HB2 ASN A 14 2.205 -2.502 2.513 1.00 0.00 H new ATOM 0 HB3 ASN A 14 3.576 -3.082 3.437 1.00 0.00 H new ATOM 0 HD21 ASN A 14 2.379 -3.237 5.394 1.00 0.00 H new ATOM 0 HD22 ASN A 14 1.806 -1.799 6.245 1.00 0.00 H new ATOM 251 N LYS A 15 4.650 -2.267 0.301 1.00 0.00 N ATOM 252 CA LYS A 15 5.577 -2.940 -0.611 1.00 0.00 C ATOM 253 C LYS A 15 6.757 -2.031 -0.920 1.00 0.00 C ATOM 254 O LYS A 15 7.732 -2.427 -1.556 1.00 0.00 O ATOM 255 CB LYS A 15 4.880 -3.303 -1.920 1.00 0.00 C ATOM 256 CG LYS A 15 3.679 -4.217 -1.757 1.00 0.00 C ATOM 257 CD LYS A 15 4.050 -5.515 -1.054 1.00 0.00 C ATOM 258 CE LYS A 15 2.889 -6.495 -1.040 1.00 0.00 C ATOM 259 NZ LYS A 15 2.578 -7.014 -2.399 1.00 0.00 N ATOM 0 H LYS A 15 3.771 -1.982 -0.130 1.00 0.00 H new ATOM 0 HA LYS A 15 5.926 -3.851 -0.125 1.00 0.00 H new ATOM 0 HB2 LYS A 15 4.559 -2.386 -2.413 1.00 0.00 H new ATOM 0 HB3 LYS A 15 5.601 -3.785 -2.580 1.00 0.00 H new ATOM 0 HG2 LYS A 15 2.905 -3.703 -1.187 1.00 0.00 H new ATOM 0 HG3 LYS A 15 3.257 -4.442 -2.737 1.00 0.00 H new ATOM 0 HD2 LYS A 15 4.905 -5.970 -1.555 1.00 0.00 H new ATOM 0 HD3 LYS A 15 4.358 -5.300 -0.031 1.00 0.00 H new ATOM 0 HE2 LYS A 15 3.127 -7.329 -0.380 1.00 0.00 H new ATOM 0 HE3 LYS A 15 2.006 -6.005 -0.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 1.953 -7.842 -2.320 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 2.103 -6.273 -2.953 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 3.460 -7.290 -2.875 1.00 0.00 H new ATOM 273 N VAL A 16 6.634 -0.804 -0.471 1.00 0.00 N ATOM 274 CA VAL A 16 7.625 0.220 -0.714 1.00 0.00 C ATOM 275 C VAL A 16 8.618 0.276 0.440 1.00 0.00 C ATOM 276 O VAL A 16 8.220 0.443 1.596 1.00 0.00 O ATOM 277 CB VAL A 16 6.942 1.589 -0.855 1.00 0.00 C ATOM 278 CG1 VAL A 16 7.792 2.539 -1.680 1.00 0.00 C ATOM 279 CG2 VAL A 16 5.552 1.424 -1.451 1.00 0.00 C ATOM 0 H VAL A 16 5.836 -0.485 0.078 1.00 0.00 H new ATOM 0 HA VAL A 16 8.154 -0.023 -1.636 1.00 0.00 H new ATOM 0 HB VAL A 16 6.835 2.029 0.137 1.00 0.00 H new ATOM 0 HG11 VAL A 16 7.286 3.500 -1.764 1.00 0.00 H new ATOM 0 HG12 VAL A 16 8.758 2.679 -1.194 1.00 0.00 H new ATOM 0 HG13 VAL A 16 7.944 2.121 -2.675 1.00 0.00 H new ATOM 0 HG21 VAL A 16 5.078 2.401 -1.546 1.00 0.00 H new ATOM 0 HG22 VAL A 16 5.631 0.962 -2.435 1.00 0.00 H new ATOM 0 HG23 VAL A 16 4.950 0.791 -0.800 1.00 0.00 H new ATOM 289 N PRO A 17 9.917 0.116 0.151 1.00 0.00 N ATOM 290 CA PRO A 17 10.959 0.196 1.174 1.00 0.00 C ATOM 291 C PRO A 17 11.027 1.581 1.798 1.00 0.00 C ATOM 292 O PRO A 17 11.081 2.590 1.090 1.00 0.00 O ATOM 293 CB PRO A 17 12.253 -0.095 0.420 1.00 0.00 C ATOM 294 CG PRO A 17 11.836 -0.705 -0.875 1.00 0.00 C ATOM 295 CD PRO A 17 10.475 -0.152 -1.183 1.00 0.00 C ATOM 0 HA PRO A 17 10.771 -0.499 1.992 1.00 0.00 H new ATOM 0 HB2 PRO A 17 12.825 0.818 0.257 1.00 0.00 H new ATOM 0 HB3 PRO A 17 12.891 -0.774 0.985 1.00 0.00 H new ATOM 0 HG2 PRO A 17 12.544 -0.459 -1.666 1.00 0.00 H new ATOM 0 HG3 PRO A 17 11.806 -1.792 -0.801 1.00 0.00 H new ATOM 0 HD2 PRO A 17 10.535 0.755 -1.785 1.00 0.00 H new ATOM 0 HD3 PRO A 17 9.866 -0.865 -1.739 1.00 0.00 H new ATOM 303 N ILE A 18 11.029 1.628 3.118 1.00 0.00 N ATOM 304 CA ILE A 18 11.074 2.893 3.821 1.00 0.00 C ATOM 305 C ILE A 18 12.517 3.358 3.957 1.00 0.00 C ATOM 306 O ILE A 18 13.150 3.193 5.000 1.00 0.00 O ATOM 307 CB ILE A 18 10.408 2.804 5.210 1.00 0.00 C ATOM 308 CG1 ILE A 18 9.000 2.220 5.078 1.00 0.00 C ATOM 309 CG2 ILE A 18 10.352 4.181 5.865 1.00 0.00 C ATOM 310 CD1 ILE A 18 8.275 2.065 6.396 1.00 0.00 C ATOM 0 H ILE A 18 11.000 0.806 3.722 1.00 0.00 H new ATOM 0 HA ILE A 18 10.511 3.620 3.236 1.00 0.00 H new ATOM 0 HB ILE A 18 11.005 2.147 5.843 1.00 0.00 H new ATOM 0 HG12 ILE A 18 8.411 2.862 4.424 1.00 0.00 H new ATOM 0 HG13 ILE A 18 9.065 1.246 4.594 1.00 0.00 H new ATOM 0 HG21 ILE A 18 9.879 4.099 6.844 1.00 0.00 H new ATOM 0 HG22 ILE A 18 11.364 4.570 5.982 1.00 0.00 H new ATOM 0 HG23 ILE A 18 9.773 4.859 5.238 1.00 0.00 H new ATOM 0 HD11 ILE A 18 7.285 1.645 6.219 1.00 0.00 H new ATOM 0 HD12 ILE A 18 8.841 1.398 7.046 1.00 0.00 H new ATOM 0 HD13 ILE A 18 8.176 3.040 6.874 1.00 0.00 H new ATOM 322 N LYS A 19 13.032 3.916 2.875 1.00 0.00 N ATOM 323 CA LYS A 19 14.396 4.415 2.843 1.00 0.00 C ATOM 324 C LYS A 19 14.477 5.788 3.499 1.00 0.00 C ATOM 325 O LYS A 19 15.551 6.230 3.908 1.00 0.00 O ATOM 326 CB LYS A 19 14.909 4.474 1.400 1.00 0.00 C ATOM 327 CG LYS A 19 14.026 5.275 0.457 1.00 0.00 C ATOM 328 CD LYS A 19 14.561 5.243 -0.965 1.00 0.00 C ATOM 329 CE LYS A 19 13.648 5.991 -1.925 1.00 0.00 C ATOM 330 NZ LYS A 19 13.612 7.452 -1.647 1.00 0.00 N ATOM 0 H LYS A 19 12.521 4.035 2.000 1.00 0.00 H new ATOM 0 HA LYS A 19 15.030 3.729 3.405 1.00 0.00 H new ATOM 0 HB2 LYS A 19 15.909 4.907 1.399 1.00 0.00 H new ATOM 0 HB3 LYS A 19 15.002 3.458 1.017 1.00 0.00 H new ATOM 0 HG2 LYS A 19 13.013 4.873 0.475 1.00 0.00 H new ATOM 0 HG3 LYS A 19 13.966 6.307 0.802 1.00 0.00 H new ATOM 0 HD2 LYS A 19 15.557 5.686 -0.990 1.00 0.00 H new ATOM 0 HD3 LYS A 19 14.664 4.208 -1.292 1.00 0.00 H new ATOM 0 HE2 LYS A 19 13.987 5.826 -2.948 1.00 0.00 H new ATOM 0 HE3 LYS A 19 12.639 5.585 -1.854 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 13.074 7.935 -2.395 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 13.154 7.619 -0.728 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 14.583 7.825 -1.623 1.00 0.00 H new ATOM 344 N ARG A 20 13.339 6.458 3.599 1.00 0.00 N ATOM 345 CA ARG A 20 13.272 7.744 4.275 1.00 0.00 C ATOM 346 C ARG A 20 13.528 7.558 5.775 1.00 0.00 C ATOM 347 O ARG A 20 12.926 6.688 6.409 1.00 0.00 O ATOM 348 CB ARG A 20 11.908 8.409 4.039 1.00 0.00 C ATOM 349 CG ARG A 20 10.733 7.630 4.601 1.00 0.00 C ATOM 350 CD ARG A 20 9.406 8.287 4.256 1.00 0.00 C ATOM 351 NE ARG A 20 9.249 9.583 4.910 1.00 0.00 N ATOM 352 CZ ARG A 20 8.620 10.625 4.372 1.00 0.00 C ATOM 353 NH1 ARG A 20 8.077 10.530 3.161 1.00 0.00 N ATOM 354 NH2 ARG A 20 8.536 11.761 5.049 1.00 0.00 N ATOM 0 H ARG A 20 12.450 6.132 3.221 1.00 0.00 H new ATOM 0 HA ARG A 20 14.042 8.397 3.864 1.00 0.00 H new ATOM 0 HB2 ARG A 20 11.918 9.403 4.486 1.00 0.00 H new ATOM 0 HB3 ARG A 20 11.762 8.543 2.967 1.00 0.00 H new ATOM 0 HG2 ARG A 20 10.749 6.613 4.208 1.00 0.00 H new ATOM 0 HG3 ARG A 20 10.831 7.554 5.684 1.00 0.00 H new ATOM 0 HD2 ARG A 20 9.335 8.415 3.176 1.00 0.00 H new ATOM 0 HD3 ARG A 20 8.589 7.630 4.553 1.00 0.00 H new ATOM 0 HE ARG A 20 9.648 9.697 5.842 1.00 0.00 H new ATOM 0 HH11 ARG A 20 8.142 9.655 2.640 1.00 0.00 H new ATOM 0 HH12 ARG A 20 7.596 11.332 2.753 1.00 0.00 H new ATOM 0 HH21 ARG A 20 8.952 11.833 5.977 1.00 0.00 H new ATOM 0 HH22 ARG A 20 8.055 12.563 4.642 1.00 0.00 H new ATOM 368 N PRO A 21 14.445 8.349 6.365 1.00 0.00 N ATOM 369 CA PRO A 21 14.791 8.235 7.789 1.00 0.00 C ATOM 370 C PRO A 21 13.657 8.661 8.708 1.00 0.00 C ATOM 371 O PRO A 21 13.707 8.461 9.923 1.00 0.00 O ATOM 372 CB PRO A 21 15.993 9.171 7.969 1.00 0.00 C ATOM 373 CG PRO A 21 16.433 9.545 6.592 1.00 0.00 C ATOM 374 CD PRO A 21 15.234 9.396 5.698 1.00 0.00 C ATOM 0 HA PRO A 21 15.003 7.199 8.053 1.00 0.00 H new ATOM 0 HB2 PRO A 21 15.717 10.055 8.544 1.00 0.00 H new ATOM 0 HB3 PRO A 21 16.796 8.675 8.514 1.00 0.00 H new ATOM 0 HG2 PRO A 21 16.807 10.569 6.570 1.00 0.00 H new ATOM 0 HG3 PRO A 21 17.247 8.901 6.258 1.00 0.00 H new ATOM 0 HD2 PRO A 21 14.676 10.329 5.614 1.00 0.00 H new ATOM 0 HD3 PRO A 21 15.519 9.103 4.688 1.00 0.00 H new ATOM 382 N SER A 22 12.644 9.231 8.111 1.00 0.00 N ATOM 383 CA SER A 22 11.480 9.703 8.837 1.00 0.00 C ATOM 384 C SER A 22 10.357 10.008 7.854 1.00 0.00 C ATOM 385 O SER A 22 9.481 9.145 7.665 1.00 0.00 O ATOM 386 CB SER A 22 11.831 10.948 9.663 1.00 0.00 C ATOM 387 OG SER A 22 10.791 11.278 10.569 1.00 0.00 O ATOM 388 OXT SER A 22 10.374 11.093 7.245 1.00 0.00 O ATOM 0 H SER A 22 12.596 9.385 7.104 1.00 0.00 H new ATOM 0 HA SER A 22 11.147 8.926 9.525 1.00 0.00 H new ATOM 0 HB2 SER A 22 12.754 10.772 10.215 1.00 0.00 H new ATOM 0 HB3 SER A 22 12.015 11.790 8.995 1.00 0.00 H new ATOM 0 HG SER A 22 11.044 12.074 11.082 1.00 0.00 H new TER 394 SER A 22